CHEMDIV-ZINC04101457

MMsINC code: MMs00926212

• Type: Neutral
• Formula: C₂₃H₃₃N₃O₃
• SMILES: O=C1NC(CC1)C(=O)N(C(CC)(C(=O)NC1CCCCC1)C)c1ccc(cc1)C
• InChI: InChI=1/C23H33N3O3/c1-4-23(3,22(29)24-17-8-6-5-7-9-17)26(18-12-10-16(2)11-13-18)21(28)19-14-15-20(27)25-19/h10-13,17,19H,4-9,14-15H2,1-3H3,(H,24,29)(H,25,27)/t19-,23-/m1/s1

Potential Energy
Epot(MMFF94)=274.243 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.535 g/mol
• logS: -4.8599
• SlogP: 3.22422
• Reactive groups: 0

Topological Properties

• Globularity: 0.209694
• Sterimol/B1: 2.49428
• Sterimol/B2: 4.72676
• Sterimol/B3: 7.1133
• Sterimol/B4: 7.6189
• Sterimol/L: 16.4395

Surface and Volume Properties

• Accessible surface: 631.688
• Positive charged surface: 426.3
• Negative charged surface: 205.389
• Volume: 391.375
• Hydrophobic surface: 503.484
• Hydrophilic surface: 128.204

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1